2-(propan-2-ylsulfanyl)pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 258720
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: c1(c(C(=O)O)cccn1)SC(C)C.Cl
• Canonical SMILES: CC(Sc1ncccc1C(=O)O)C.Cl
• InChI: InChI=1S/C9H11NO2S.ClH/c1-6(2)13-8-7(9(11)12)4-3-5-10-8;/h3-6H,1-2H3,(H,11,12);1H
• InChIKey: DGIUQGAWLNLMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(isopropylsulfanyl)pyridine-3-carboxylic acid hydrochloride
• Synonyms: 2-(propan-2-ylsulfanyl)pyridine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11802853
• PubChem SID: 164314630
• PubChem CID: 42937493

CALCULATED PROPERTIES

• Acid pKa: 3.699903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35833582
• LogD (pH = 7.4): -1.1215458
• Log P: 2.051032
• Molar Refractivity: 53.4955 cm^3
• Polarizability: 20.358686 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%